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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-512.523987
Energy at 298.15K-512.524278
HF Energy-511.309304
Nuclear repulsion energy280.949402
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1585 1535 0.00      
2 A1 716 694 0.00      
3 A1 386 373 0.00      
4 B1 158 153 0.00      
5 B2 2154 2087 907.40      
6 B2 1033 1001 509.47      
7 B2 565 548 18.78      
8 E 1259 1219 266.34      
8 E 1259 1219 266.34      
9 E 612 593 18.43      
9 E 612 593 18.43      
10 E 550 533 0.61      
10 E 550 533 0.61      
11 E 78 76 0.02      
11 E 78 76 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5797.9 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5616.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVDZ
ABC
0.18734 0.04062 0.04062

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.311
C3 0.000 0.000 -1.311
F4 0.000 1.088 2.080
F5 0.000 -1.088 2.080
F6 1.088 0.000 -2.080
F7 -1.088 0.000 -2.080

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31131.31132.34742.34742.34742.3474
C21.31132.62261.33231.33233.56153.5615
C31.31132.62263.56153.56151.33231.3323
F42.34741.33233.56152.17644.43544.4354
F52.34741.33233.56152.17644.43544.4354
F62.34743.56151.33234.43544.43542.1764
F72.34743.56151.33234.43544.43542.1764

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.235 C1 C2 F5 125.235
C1 C3 F6 125.235 C1 C3 F7 125.235
C2 C1 C3 180.000 F4 C2 F5 109.530
F6 C3 F7 109.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability